N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C31H33N3O3 — CID 69040748

IUPACN-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESO=C1C=CC=C(C2=CN(CCN3CCC(C(=O)NCc4ccccc4)(c4ccccc4)CC3)C=CO2)C1
InChIInChI=1S/C31H33N3O3/c35-28-13-7-10-26(22-28)29-24-34(20-21-37-29)19-18-33-16-14-31(15-17-33,27-11-5-2-6-12-27)30(36)32-23-25-8-3-1-4-9-25/h1-13,20-21,24H,14-19,22-23H2,(H,32,36)
InChIKeyQYZHJPSGYCIQFK-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.44
Rot. Bonds8

About N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide

N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 69040748) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID69040748
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC NameN-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESO=C1C=CC=C(C2=CN(CCN3CCC(C(=O)NCc4ccccc4)(c4ccccc4)CC3)C=CO2)C1
InChIInChI=1S/C31H33N3O3/c35-28-13-7-10-26(22-28)29-24-34(20-21-37-29)19-18-33-16-14-31(15-17-33,27-11-5-2-6-12-27)30(36)32-23-25-8-3-1-4-9-25/h1-13,20-21,24H,14-19,22-23H2,(H,32,36)
InChIKeyQYZHJPSGYCIQFK-UHFFFAOYSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 69041492
N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
N-(2-morpholin-4-ylethyl)-4-phenyl-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600948
N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922098
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
CID 47085199
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
5-[[(1-methyl-4-phenylpiperidine-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 90652511
N-benzyl-1-[4-(propanoylamino)phenyl]cyclopropane-1-carboxamide
CID 50821432
N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922153
1-acetyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-4-phenylpiperidine-4-carboxamide
CID 55779960

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 69040748) is N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide is O=C1C=CC=C(C2=CN(CCN3CCC(C(=O)NCc4ccccc4)(c4ccccc4)CC3)C=CO2)C1.
What is the InChIKey of N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is QYZHJPSGYCIQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c35-28-13-7-10-26(22-28)29-24-34(20-21-37-29)19-18-33-16-14-31(15-17-33,27-11-5-2-6-12-27)30(36)32-23-25-8-3-1-4-9-25/h1-13,20-21,24H,14-19,22-23H2,(H,32,36).
What are the key properties of N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 69040748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).